#PBS -lnodes=7:ppn=4

cd $PBS_O_WORKDIR
/opt/openmpi/bin/mpirun -np 28 --hostfile $PBS_NODEFILE /share/apps/amber11/exe/pmemd -O -i prod.in -o prod1.out -p dof1_na_solvated.prmtop -c equil.rst -r prod1.rst -x prod1.mdcrd
#mpirun -np 32 /opt/pmemd -O -i prod.in -o prod2.out \
#-p pep2-egfr_solvated.prmtop -c prod1.rst -r prod2.rst -x prod2.mdcrd
#mpirun -np 32 /opt/pmemd -O -i prod.in -o prod3.out \
#-p pep2-egfr_solvated.prmtop -c prod2.rst -r prod3.rst -x prod3.mdcrd
#mpirun -np 32 /opt/pmemd -O -i prod.in -o prod4.out \
#-p pep2-egfr_solvated.prmtop -c prod3.rst -r prod4.rst -x prod4.mdcrd
#mpirun -np 32 /opt/pmemd -O -i prod.in -o prod5.out \
#-p pep2-egfr_solvated.prmtop -c prod4.rst -r prod5.rst -x prod5.mdcrd
#mpirun -np 32 /opt/pmemd -O -i prod.in -o prod6.out \
#-p pep2-egfr_solvated.prmtop -c prod5.rst -r prod6.rst -x prod6.mdcrd
#mpirun -np 32 /opt/pmemd -O -i prod.in -o prod7.out \
#-p pep2-egfr_solvated.prmtop -c prod6.rst -r prod7.rst -x prod7.mdcrd
#mpirun -np 32 /opt/pmemd -O -i prod.in -o prod8.out \
#-p pep2-egfr_solvated.prmtop -c prod7.rst -r prod8.rst -x prod8.mdcrd
#mpirun -np 32 /opt/pmemd -O -i prod.in -o prod9.out \
#-p pep2-egfr_solvated.prmtop -c prod8.rst -r prod9.rst -x prod9.mdcrd
#mpirun -np 32 /opt/pmemd -O -i prod.in -o prod10.out \
#-p pep2-egfr_solvated.prmtop -c prod9.rst -r prod10.rst -x prod10.mdcrd
#gzip -9 prod*.mdcrd

